Receptor
PDB id Resolution Class Description Source Keywords
6HAJ 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PAF - P-SULFONATOCALIX[8]ARENE COMPLEX PENICILLIUM RUBENS WISCONSIN 54-1255 PENICILLIUM CHRYSOGENUM ANTIFUNGAL PROTEIN CALIXARENE MOLGLUES NUCLEATING AGENT
Ref.: CALIXARENE-MEDIATED ASSEMBLY OF A SMALL ANTIFUNGAL IUCRJ V. 6 238 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7PE A:101;
 Invalid;
 none;
 submit data
310.384 C14 H30 O7 CCOCC...
EVB B:101;
 Valid;
 none;
 Kd = 10.6 uM
1489.48 C56 H48 O32 S8 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HAJ 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PAF - P-SULFONATOCALIX[8]ARENE COMPLEX PENICILLIUM RUBENS WISCONSIN 54-1255 PENICILLIUM CHRYSOGENUM ANTIFUNGAL PROTEIN CALIXARENE MOLGLUES NUCLEATING AGENT
Ref.: CALIXARENE-MEDIATED ASSEMBLY OF A SMALL ANTIFUNGAL IUCRJ V. 6 238 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6HAH Kd = 15.4 uM FWQ C42 H30 O24 S6 c1c(cc2c(c....
2 6HA4 Kd = 107 uM T3Y C28 H24 O16 S4 c1c(cc2c(c....
3 6HAJ Kd = 10.6 uM EVB C56 H48 O32 S8 c1c(cc2c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6HAH Kd = 15.4 uM FWQ C42 H30 O24 S6 c1c(cc2c(c....
2 6HA4 Kd = 107 uM T3Y C28 H24 O16 S4 c1c(cc2c(c....
3 6HAJ Kd = 10.6 uM EVB C56 H48 O32 S8 c1c(cc2c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6HAH Kd = 15.4 uM FWQ C42 H30 O24 S6 c1c(cc2c(c....
2 6HA4 Kd = 107 uM T3Y C28 H24 O16 S4 c1c(cc2c(c....
3 6HAJ Kd = 10.6 uM EVB C56 H48 O32 S8 c1c(cc2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EVB; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 EVB 1 1
2 T3Y 1 1
3 FWQ 0.59375 0.933333
4 B4X 0.45283 0.716667
Similar Ligands (3D)
Ligand no: 1; Ligand: EVB; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HAJ; Ligand: EVB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6haj.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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